restarting NPT MD

[Marcella Iannuzzi]

Hi Luca,

you have set RESTART DEFAULTS as False, hence it is probably not restarting 
the CELL.
I may want to restart it as well.

Kind regards,
Marcella


On Sunday, October 15, 2017 at 7:58:17 PM UTC+2, Luca wrote:
>
> Dear all
> I tried to restart an NPT simulation by putting in my input file the 
> following section:
>
>  &EXT_RESTART ON
>   RESTART_DEFAULT F
>   RESTART_FILE_NAME myjob-1.restart
>   RESTART_POS T
>   RESTART_COUNTERS T
>   RESTART_VEL T
>   RESTART_THERMOSTAT T
>   RESTART_BAROSTAT T
>   RESTART_BAROSTAT_THERMOSTAT T
>  &END EXT_RESTART
>
> Notwithstanding the restart section, I get strong oscillation in the 
> average pressure at the beginning of the restarted simulation (please see 
> the attached). 
> On the contrary, the temperature and the potential energy do not show (as 
> expected) jumps. Could someone point out whether I am missing something in 
> the restart section?
> The simulation is an NPT_I simulation. I have also found the calculation 
> crashes at the first iteration if I try a restart by changing NPT_I with 
> NPT_F.  Is this normal? 
> Do I have to add something else in the restart section?
>
> Luca 
>
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